TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 244.289 | Formula: C14H16N2O2
H donors: 2 H acceptors: 1 LogP: 1.85 Rotable bonds: 0
Rule of 5 violations (Lipinski): 1
SMILES: CC1OC(=C2C(=Nc3ccccc3NC2C)C1)O
InChi: 1S/C14H16N2O2/c1-8-7-12-13(14(17)18-8)9(2)15-10-5-3-4-6-11(10)16-12/h3-6,8-9,15,17H,7H2,1-2H3
InChiKey: OUEXIBYVSHYPPC-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	geminin, DNA replication inhibitor	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %
Brugia malayi	Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X	geminin, DNA replication inhibitor	209 aa	176 aa	27.8 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	SWIB/MDM2 domain-containing protein	0.0328	0.4533	1
Toxoplasma gondii	SWIB/MDM2 domain-containing protein	0.0328	0.4533	1
Brugia malayi	YY1-associated factor 2	0.0117	0.1361	0.2749
Onchocerca volvulus		0.0328	0.4533	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0328	0.4533	0.3672
Schistosoma mansoni	fusion	0.0117	0.1361	0.0677
Chlamydia trachomatis	SWIB complex protein	0.0328	0.4533	0.5
Schistosoma mansoni	hypothetical protein	0.0328	0.4533	1
Onchocerca volvulus		0.0117	0.1361	0.0677
Echinococcus multilocularis	SWI:SNF matrix associated	0.0328	0.4533	0.3672
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0117	0.1361	0.2749
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1361	0.3002
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0117	0.1361	1
Schistosoma mansoni	hypothetical protein	0.0205	0.2681	0.4556
Trypanosoma brucei	hypothetical protein, conserved	0.0117	0.1361	1
Schistosoma mansoni	hypothetical protein	0.0328	0.4533	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.113	0.2493
Leishmania major	hypothetical protein, conserved	0.0117	0.1361	1
Trypanosoma brucei	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0117	0.1361	1
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1361	0.3002
Plasmodium vivax	hypothetical protein, conserved	0.0328	0.4533	0.5
Brugia malayi	brahma associated protein 60 kDa	0.0328	0.4533	1
Trypanosoma cruzi	Zn-finger in Ran binding protein and others, putative	0.0117	0.1361	1
Schistosoma mansoni	hypothetical protein	0.0328	0.4533	1
Brugia malayi	SWIB/MDM2 domain containing protein	0.0328	0.4533	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0117	0.1361	1
Leishmania major	hypothetical protein, conserved	0.0117	0.1361	1
Loa Loa (eye worm)	cytochrome P450 family protein	0.0037	0.0158	0.0348
Leishmania major	hypothetical protein, conserved	0.0117	0.1361	1
Toxoplasma gondii	DNA topoisomerase domain-containing protein	0.0328	0.4533	1
Trypanosoma brucei	hypothetical protein, conserved	0.0117	0.1361	1
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0117	0.1361	1
Leishmania major	hypothetical protein, conserved	0.0117	0.1361	1
Trypanosoma cruzi	WLM domain containing protein, putative	0.0117	0.1361	1
Plasmodium vivax	SWIB/MDM2 domain-containing protein, putative	0.0328	0.4533	0.5
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1361	0.3002
Schistosoma mansoni	hypothetical protein	0.0205	0.2681	0.4556
Brugia malayi	brahma associated protein 60 kDa	0.0328	0.4533	1
Trichomonas vaginalis	conserved hypothetical protein	0.0328	0.4533	0.5
Schistosoma mansoni	RNA binding protein	0.0117	0.1361	0.0677
Echinococcus multilocularis	Upstream activation factor subunit UAF30	0.0328	0.4533	0.3672
Echinococcus multilocularis	geminin	0.0205	0.2681	0.1528
Mycobacterium ulcerans	cytochrome P450 185A4 Cyp185A4	0.0037	0.0158	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0328	0.4533	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0117	0.1361	0.2749
Brugia malayi	MH2 domain containing protein	0.0144	0.1773	0.3692
Loa Loa (eye worm)	CYP4Cod1	0.0037	0.0158	0.0348
Onchocerca volvulus		0.0117	0.1361	0.0677
Echinococcus multilocularis	tumor protein p63	0.0692	1	1
Chlamydia trachomatis	DNA topoisomerase I	0.0328	0.4533	0.5
Plasmodium falciparum	SWIB/MDM2 domain-containing protein	0.0328	0.4533	1
Echinococcus multilocularis	SWI:SNF matrix associated	0.0328	0.4533	0.3672
Onchocerca volvulus	Ubiquitin thioesterase ZRANB1 homolog	0.0117	0.1361	0.0677
Leishmania major	hypothetical protein, conserved	0.0117	0.1361	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.1361	1
Echinococcus granulosus	Upstream activation factor subunit UAF30	0.0328	0.4533	0.3672
Schistosoma mansoni	hypothetical protein	0.0117	0.1361	0.0677
Echinococcus granulosus	SWI:SNF matrix associated	0.0328	0.4533	0.3672
Loa Loa (eye worm)	brahma associated protein	0.0328	0.4533	1
Schistosoma mansoni	brg-1 associated factor	0.0328	0.4533	1
Echinococcus granulosus	geminin	0.0205	0.2681	0.1528
Onchocerca volvulus		0.0117	0.1361	0.0677
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.1773	0.3912
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.1361	1
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0117	0.1361	0.2749
Trypanosoma brucei	mitochondrial RNA binding complex 1 subunit	0.0117	0.1361	1
Onchocerca volvulus		0.0117	0.1361	0.0677
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1361	0.3002
Schistosoma mansoni	zinc finger protein	0.0117	0.1361	0.0677
Brugia malayi	Zn-finger in Ran binding protein and others containing protein	0.0117	0.1361	0.2749
Trypanosoma cruzi	hypothetical protein, conserved	0.0117	0.1361	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.1773	0.3912
Loa Loa (eye worm)	hypothetical protein	0.0117	0.1361	0.3002
Trypanosoma cruzi	Zn-finger in Ran binding protein and others/FYVE zinc finger, putative	0.0117	0.1361	1
Schistosoma mansoni	TRABID protein (C64 family)	0.0117	0.1361	0.0677
Loa Loa (eye worm)	cytochrome P450 family protein	0.0037	0.0158	0.0348
Trypanosoma cruzi	mitochondrial RNA binding complex 1 subunit, putative	0.0117	0.1361	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	5.2213 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	5.6234 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	6.5131 uM	PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL1904384

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1536903